1-[(1E,3E)-hexa-1,3,5-trienyl]-1-prop-2-enylcyclopropane

C12H16 — CID 101177780

IUPAC1-[(1E,3E)-hexa-1,3,5-trienyl]-1-prop-2-enylcyclopropane
SMILESC=C/C=C/C=C/C1(CC=C)CC1
InChIInChI=1S/C12H16/c1-3-5-6-7-9-12(8-4-2)10-11-12/h3-7,9H,1-2,8,10-11H2/b6-5+,9-7+
InChIKeyPVJURJDHNVZJLB-SBIWHPGTSA-N
MW160.26 g/mol
LogP3.64
Rot. Bonds5

About 1-[(1E,3E)-hexa-1,3,5-trienyl]-1-prop-2-enylcyclopropane

1-[(1E,3E)-hexa-1,3,5-trienyl]-1-prop-2-enylcyclopropane (PubChem CID 101177780) has the molecular formula C12H16 and a molecular weight of 160.26 g/mol. Its IUPAC name is 1-[(1E,3E)-hexa-1,3,5-trienyl]-1-prop-2-enylcyclopropane.

Molecular Properties

Compound Name1-[(1E,3E)-hexa-1,3,5-trienyl]-1-prop-2-enylcyclopropane
PubChem CID101177780
Molecular FormulaC12H16
Molecular Weight160.26 g/mol
Exact Mass160.13
IUPAC Name1-[(1E,3E)-hexa-1,3,5-trienyl]-1-prop-2-enylcyclopropane
SMILESC=C/C=C/C=C/C1(CC=C)CC1
InChIInChI=1S/C12H16/c1-3-5-6-7-9-12(8-4-2)10-11-12/h3-7,9H,1-2,8,10-11H2/b6-5+,9-7+
InChIKeyPVJURJDHNVZJLB-SBIWHPGTSA-N
XLogP3.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.26
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(1E,3E)-hexa-1,3,5-trienyl]-1-prop-2-enylcyclopropane?
The IUPAC name of 1-[(1E,3E)-hexa-1,3,5-trienyl]-1-prop-2-enylcyclopropane (CID 101177780) is 1-[(1E,3E)-hexa-1,3,5-trienyl]-1-prop-2-enylcyclopropane.
What is the SMILES notation for 1-[(1E,3E)-hexa-1,3,5-trienyl]-1-prop-2-enylcyclopropane?
The canonical SMILES for 1-[(1E,3E)-hexa-1,3,5-trienyl]-1-prop-2-enylcyclopropane is C=C/C=C/C=C/C1(CC=C)CC1.
What is the InChIKey of 1-[(1E,3E)-hexa-1,3,5-trienyl]-1-prop-2-enylcyclopropane?
The InChIKey is PVJURJDHNVZJLB-SBIWHPGTSA-N. The full InChI is InChI=1S/C12H16/c1-3-5-6-7-9-12(8-4-2)10-11-12/h3-7,9H,1-2,8,10-11H2/b6-5+,9-7+.
What are the key properties of 1-[(1E,3E)-hexa-1,3,5-trienyl]-1-prop-2-enylcyclopropane?
1-[(1E,3E)-hexa-1,3,5-trienyl]-1-prop-2-enylcyclopropane has a molecular weight of 160.26 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1E,3E)-hexa-1,3,5-trienyl]-1-prop-2-enylcyclopropane is sourced from PubChem (CID 101177780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).